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The CH 3 N Diradical: Experimental and Theoretical Determinations of the Ionization Energies
Author(s) -
Jing Wang,
Zheng Sun,
Xinjiang Zhu,
Xiaojun Yang,
Maofa Ge,
Dianxun Wang
Publication year - 2001
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20010817)40:16<3055::aid-anie3055>3.0.co;2-8
Subject(s) - diradical , ab initio , density functional theory , ionization energy , ionization , chemistry , x ray photoelectron spectroscopy , ground state , ab initio quantum chemistry methods , ionic bonding , computational chemistry , atomic physics , ion , molecule , physics , nuclear magnetic resonance , organic chemistry , excited state , singlet state
Pyrolysis of CH 3 N 3 under the protection of NO generates a continuous methylnitrene CH 3 N diradical beam that enables the ionization energies of different ionic states of the CH 3 N diradical to be determined by HeI photoelectron spectroscopy (PES; see spectrum) and both ab initio and density functional theory (DFT) calculations. The ab initio and DFT results are in excellent agreement with the PES experiment and show that the CH 3 N diradical has C 3v symmetry and the ground state of the CH 3 N radical cation is the 2 E state.